Article
Computation of Rate Constants for Diffusion of Small Ligands to and from Buried Protein Active Sites.
Methods in enzymology - 1 Jan 2016
Wang P-H, De Sancho D, Best R B, Blumberger J
Abstract excerpt
The diffusion of ligands to actives sites of proteins is essential to enzyme catalysis and many cellular signaling processes. In this contribution we review our recently developed methodology for calculation of rate constants for diffusion and binding of small molecules to buried protein active sites. The diffusive dynamics of the ligand obtained from molecular dynamics simulation is coarse grained and described...
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